Information card for entry 7127759

Structure parameters

• Formula: C31 H26 O2
• Calculated formula: C31 H26 O2
• SMILES: O/C(=C1\C(=CC(=C1)C(C)(C)C)C(=O)c1cc2c(cc1)cccc2)c1cc2c(cccc2)cc1
• Title of publication: Synthesis of fulvene-containing boron complexes with aggregation-induced emission and mechanochromic luminescence.
• Authors of publication: Yan, Cai-Xin; Lin, Qian-Qian; Li, Sha; Wu, Cheng-Juan; Li, Yan-An; Fan, Jian-Zhong; Ma, Jian-Ping; Geng, Yan; Dong, Yu-Bin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 92
• Pages of publication: 14435 - 14438
• a: 9.6358 ± 0.0007 Å
• b: 10.2626 ± 0.0006 Å
• c: 12.5875 ± 0.0008 Å
• α: 75.48 ± 0.005°
• β: 73.81 ± 0.006°
• γ: 83.749 ± 0.006°
• Cell volume: 1156.19 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No